(2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate

C22H24N2O3 — CID 44615877

IUPAC(2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
SMILESCc1cc([O-])c(C[NH+]2CCCCC2C)c2c1C(=O)/C(=C/c1cccnc1)O2
InChIInChI=1S/C22H24N2O3/c1-14-10-18(25)17(13-24-9-4-3-6-15(24)2)22-20(14)21(26)19(27-22)11-16-7-5-8-23-12-16/h5,7-8,10-12,15,25H,3-4,6,9,13H2,1-2H3/b19-11-
InChIKeyNNLQXPDVNZVONW-ODLFYWEKSA-N
MW364.45 g/mol
LogP2.04
Rot. Bonds3

About (2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate

(2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate (PubChem CID 44615877) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
PubChem CID44615877
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
SMILESCc1cc([O-])c(C[NH+]2CCCCC2C)c2c1C(=O)/C(=C/c1cccnc1)O2
InChIInChI=1S/C22H24N2O3/c1-14-10-18(25)17(13-24-9-4-3-6-15(24)2)22-20(14)21(26)19(27-22)11-16-7-5-8-23-12-16/h5,7-8,10-12,15,25H,3-4,6,9,13H2,1-2H3/b19-11-
InChIKeyNNLQXPDVNZVONW-ODLFYWEKSA-N
XLogP2.04
TPSA66.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 29072282
(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 29074599
(2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
CID 29005516
(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
CID 44667326
4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 141239136
(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 145361821
3-cyclopentyl-9-methyl-7-(pyridin-3-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 78149198
(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate
CID 44668123
6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7197834
6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665923
6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 163166502
(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 27351697

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate?
The IUPAC name of (2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate (CID 44615877) is (2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate is Cc1cc([O-])c(C[NH+]2CCCCC2C)c2c1C(=O)/C(=C/c1cccnc1)O2.
What is the InChIKey of (2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate?
The InChIKey is NNLQXPDVNZVONW-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14-10-18(25)17(13-24-9-4-3-6-15(24)2)22-20(14)21(26)19(27-22)11-16-7-5-8-23-12-16/h5,7-8,10-12,15,25H,3-4,6,9,13H2,1-2H3/b19-11-.
What are the key properties of (2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate?
(2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate has a molecular weight of 364.45 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate is sourced from PubChem (CID 44615877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).